N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide

C24H27FN2O2 — CID 89155136

IUPACN-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide
SMILESC=C(/C=C/c1cccc(F)c1NC(=O)C1CCN(c2cccc(C)c2)CC1)OC
InChIInChI=1S/C24H27FN2O2/c1-17-6-4-8-21(16-17)27-14-12-20(13-15-27)24(28)26-23-19(7-5-9-22(23)25)11-10-18(2)29-3/h4-11,16,20H,2,12-15H2,1,3H3,(H,26,28)/b11-10+
InChIKeyLIMUIHFQZBXZQG-ZHACJKMWSA-N
MW394.49 g/mol
LogP5.16
Rot. Bonds6

About N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide

N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide (PubChem CID 89155136) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide
PubChem CID89155136
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC NameN-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide
SMILESC=C(/C=C/c1cccc(F)c1NC(=O)C1CCN(c2cccc(C)c2)CC1)OC
InChIInChI=1S/C24H27FN2O2/c1-17-6-4-8-21(16-17)27-14-12-20(13-15-27)24(28)26-23-19(7-5-9-22(23)25)11-10-18(2)29-3/h4-11,16,20H,2,12-15H2,1,3H3,(H,26,28)/b11-10+
InChIKeyLIMUIHFQZBXZQG-ZHACJKMWSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide (CID 89155136) is N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide is C=C(/C=C/c1cccc(F)c1NC(=O)C1CCN(c2cccc(C)c2)CC1)OC.
What is the InChIKey of N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide?
The InChIKey is LIMUIHFQZBXZQG-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-17-6-4-8-21(16-17)27-14-12-20(13-15-27)24(28)26-23-19(7-5-9-22(23)25)11-10-18(2)29-3/h4-11,16,20H,2,12-15H2,1,3H3,(H,26,28)/b11-10+.
What are the key properties of N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide?
N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-[(1E)-3-methoxybuta-1,3-dienyl]phenyl]-1-(3-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 89155136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).